GENERAL INFO

Title: Dimethylvinphos_E_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384977
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.724631
Cl2 C15 1.727053
Cl3 C16 1.716879
P4 O5 1.613415
P4 O6 1.583329
P4 O8 1.471088
P4 O7 1.588643
O5 C10 1.377136
O6 C17 1.434496
O7 C18 1.433711
C9 C10 1.473058
C9 C11 1.392452
C9 C12 1.391010
C10 C16 1.327330
C11 C13 1.384014
C12 C14 1.383765
C12 H19 1.081850
C13 C15 1.385685
C13 H20 1.081195
C14 H21 1.081066
C14 C15 1.385116
C16 H22 1.082474
C17 H23 1.090138
C17 H24 1.090180
C17 H25 1.086742
C18 H27 1.089613
C18 H26 1.087252
C18 H28 1.090279

Solvation input

CPCM Dielectric -0.02617237Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15199343 Eh
Nuclear Repulsion 1996.34024407 Eh
Electronic Energy -4406.49223750 Eh
One Electron Energy -7292.55716831 Eh
Two Electron Energy 2886.06493081 Eh
Potential Energy -4814.65327491 Eh
Kinetic Energy 2404.50128148 Eh
Virial Ratio 2.00235006
Dispersion correction -0.016787298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.21926 15.59437 0.37511
y -4.26604 4.67627 0.41023
z 14.04611 -12.01106 2.03505
μ [Debye] 5.36219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15199343 Eh
Final Single Point Energy -2410.16878073
CPCM Dielectric -0.02617237 Eh
Nuclear Repulsion 1996.34024407 Eh
Dispersion correction -0.016787298 Eh

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